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96/05679 The PMO method for analysis of structural features of polycyclic aromatic hydrocarbons relevant to asphaltenes


Book ID
103512596
Publisher
Elsevier Science
Year
1996
Weight
202 KB
Volume
37
Category
Article
ISSN
0140-6701

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The PMO method for analysis of structura
✍ Sócrates Acevedo; María Antonieta Ranaudo; Luis B. Gutiérez; Gastón Escobar 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 572 KB

Use of the simple perturbation molecular orbital (PMO) method allows the first-order estimation of energies of formation (I$ of polycyclic aromatic hydrocarbons (PAH) as well as their localization (EL) and bislocalization (E,,) energies. These calculations give theoretical support to experimental ev